2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide

C20H23N3O8S2 — CID 1251736

IUPAC2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H23N3O8S2/c1-32(25,26)23(16-4-7-18-19(12-16)31-14-30-18)13-20(24)21-15-2-5-17(6-3-15)33(27,28)22-8-10-29-11-9-22/h2-7,12H,8-11,13-14H2,1H3,(H,21,24)
InChIKeyVMTXUMPKLGBCMH-UHFFFAOYSA-N
MW497.55 g/mol
LogP0.84
Rot. Bonds7

About 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide

2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 1251736) has the molecular formula C20H23N3O8S2 and a molecular weight of 497.55 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
PubChem CID1251736
Molecular FormulaC20H23N3O8S2
Molecular Weight497.55 g/mol
Exact Mass497.09
IUPAC Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H23N3O8S2/c1-32(25,26)23(16-4-7-18-19(12-16)31-14-30-18)13-20(24)21-15-2-5-17(6-3-15)33(27,28)22-8-10-29-11-9-22/h2-7,12H,8-11,13-14H2,1H3,(H,21,24)
InChIKeyVMTXUMPKLGBCMH-UHFFFAOYSA-N
XLogP0.84
TPSA131.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2982791
N-(4-chlorophenyl)-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide
CID 30259197
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 51342942
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 100520127
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100502730
N-[4-(diethylsulfamoyl)phenyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide
CID 43900101
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-chlorophenyl)acetamide
CID 6488401
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 100520903
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide
CID 3931220
N-(3-methylsulfanylphenyl)-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide
CID 30267001
2-(1,3-benzodioxol-5-yloxy)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 17310285
2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 5169577

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide (CID 1251736) is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide is CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
The InChIKey is VMTXUMPKLGBCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O8S2/c1-32(25,26)23(16-4-7-18-19(12-16)31-14-30-18)13-20(24)21-15-2-5-17(6-3-15)33(27,28)22-8-10-29-11-9-22/h2-7,12H,8-11,13-14H2,1H3,(H,21,24).
What are the key properties of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 497.55 g/mol, XLogP of 0.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 1251736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).